LiMg6Si
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021283 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6Si
MP-ID
mp-1021283
Elements
3
Sites
16
Density
1.8089
g/cm³
Volume
332.04
ų
Cell a
4.9092
Å
Cell b
6.2376
Å
Cell c
10.8433
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.35 | 5.4217 | 1.6 | (0,0,2) |
| 16.39 | 5.4069 | 10.4 | (0,1,1) |
| 18.07 | 4.9092 | 1.8 | (1,0,0) |
| 24.46 | 3.6391 | 2.4 | (1,0,2) |
| 24.49 | 3.6346 | 7.0 | (1,1,1) |
| 28.54 | 3.1273 | 2.4 | (0,1,3) |
| 33.04 | 2.7108 | 13.0 | (0,0,4) |
| 33.14 | 2.7034 | 24.6 | (0,2,2) |
| 33.99 | 2.6376 | 2.8 | (1,1,3) |
| 36.61 | 2.4546 | 36.8 | (2,0,0) |
| 37.91 | 2.3731 | 49.4 | (1,0,4) |
| 38.00 | 2.3681 | 100.0 | (1,2,2) |
| 40.35 | 2.2351 | 1.8 | (2,1,1) |
| 47.06 | 1.9309 | 1.1 | (2,1,3) |
| 48.13 | 1.8904 | 1.0 | (1,1,5) |
| 48.27 | 1.8854 | 1.0 | (1,3,1) |
| 50.14 | 1.8195 | 7.6 | (2,0,4) |
| 50.20 | 1.8173 | 14.5 | (2,2,2) |
| 59.08 | 1.5637 | 17.2 | (0,2,6) |
| 59.26 | 1.5594 | 8.5 | (0,4,0) |
| 66.77 | 1.4009 | 8.7 | (3,0,4) |
| 66.83 | 1.3999 | 17.6 | (3,2,2) |
| 69.33 | 1.3554 | 1.2 | (0,0,8) |
| 69.55 | 1.3517 | 2.7 | (0,4,4) |
Energy Properties
Formation Energy/atom
0.05160
eV/atom
Energy/atom
-2.08803
eV/atom
Energy above Hull
0.1271
eV/atom
Uncorrected Energy
-2.0969
eV/atom
Volume/atom
20.75
ų
c/a Ratio
2.2088
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.125
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.7454
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.171%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2368
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.875
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.789
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021283
Reference Citation
The crystal structure and related material properties of LiMg6Si were obtained from the Materials Project database (MP-ID: mp-1021283, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LiMg6Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90920300
_cell_length_b 6.23761400
_cell_length_c 10.84333300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Si
_chemical_formula_sum 'Li2 Mg12 Si2'
_cell_volume 332.04143501
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.66698500 1.0
Li Li1 1 0.50000000 0.00000000 0.16698500 1.0
Mg Mg2 1 0.50000000 0.74882400 0.91618800 1.0
Mg Mg3 1 0.50000000 0.25117600 0.91618800 1.0
Mg Mg4 1 0.00000000 0.24907200 0.58603300 1.0
Mg Mg5 1 0.00000000 0.75092800 0.58603300 1.0
Mg Mg6 1 0.00000000 0.50000000 0.83156300 1.0
Mg Mg7 1 0.00000000 0.00000000 0.83089800 1.0
Mg Mg8 1 0.50000000 0.24882400 0.41618800 1.0
Mg Mg9 1 0.50000000 0.75117600 0.41618800 1.0
Mg Mg10 1 0.00000000 0.74907200 0.08603300 1.0
Mg Mg11 1 0.00000000 0.25092800 0.08603300 1.0
Mg Mg12 1 0.00000000 0.00000000 0.33156300 1.0
Mg Mg13 1 0.00000000 0.50000000 0.33089800 1.0
Si Si14 1 0.50000000 0.00000000 0.66611000 1.0
Si Si15 1 0.50000000 0.50000000 0.16611000 1.0
